ID: ALA5268970

Max Phase: Preclinical

Molecular Formula: C59H73ClN8O8S

Molecular Weight: 1089.80

Representations

Canonical SMILES:  Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCCCNC(=O)c2ccc(C(=O)N[C@H]3C(C)(C)[C@H](Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)c2ccc(-c3scnc3C)cc2)C(C)C)on1

Standard InChI:  InChI=1S/C59H73ClN8O8S/c1-35(2)50(48-28-36(3)67-76-48)55(74)68-33-43(69)29-47(68)54(73)65-46(38-16-18-39(19-17-38)51-37(4)64-34-77-51)31-49(70)62-26-14-12-10-9-11-13-15-27-63-52(71)40-20-22-41(23-21-40)53(72)66-56-58(5,6)57(59(56,7)8)75-44-25-24-42(32-61)45(60)30-44/h16-25,28,30,34-35,43,46-47,50,56-57,69H,9-15,26-27,29,31,33H2,1-8H3,(H,62,70)(H,63,71)(H,65,73)(H,66,72)/t43-,46+,47+,50-,56-,57-/m1/s1

Standard InChI Key:  UTPTUYDLZXJLRV-NKRIERETSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1089.80

Molecular Weight (Monoisotopic): 1088.4961

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Han X, Wang C, Qin C, Xiang W, Fernandez-Salas E, Yang CY, Wang M, Zhao L, Xu T, Chinnaswamy K, Delproposto J, Stuckey J, Wang S..  (2019)  Discovery of ARD-69 as a Highly Potent Proteolysis Targeting Chimera (PROTAC) Degrader of Androgen Receptor (AR) for the Treatment of Prostate Cancer.,  62  (2): [PMID:30629437] [10.1021/acs.jmedchem.8b01631]

Source

Source(1):

• Scientific Literature